| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | c1ccc(cc1)c2nc(on2)C[NH+]3CCc4c([nH]cn4)[C@H]3c5ccccn5 |
| Molar mass | 359.16203 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.90406 |
| Number of basis functions | 443 |
| Zero Point Vibrational Energy | 0.403511 |
| InChI | InChI=1/C20H19N6O/c1-2-6-14(7-3-1)20-24-17(27-25-20)12-26-11-9-15-18(23-13-22-15)19(26)16-8-4-5-10-21-16/h1-8,10,13,19,26H,9,11-12H2,(H,22,23)/t19-/m1/s1/f/h23H |
| Number of occupied orbitals | 94 |
| Energy at 0K | -1169.343587 |
| Input SMILES | c1ccc(nc1)[C@H]1[NH+](CCc2c1[nH]cn2)Cc1onc(n1)c1ccccc1 |
| Number of orbitals | 443 |
| Number of virtual orbitals | 349 |
| Standard InChI | InChI=1S/C20H19N6O/c1-2-6-14(7-3-1)20-24-17(27-25-20)12-26-11-9-15-18(23-13-22-15)19(26)16-8-4-5-10-21-16/h1-8,10,13,19,26H,9,11-12H2,(H,22,23)/t19-/m1/s1 |
| Total Energy | -1169.323969 |
| Entropy | 2.424015D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1169.323025 |
| Standard InChI Key | InChIKey=SVKSMXHQGHPUTQ-LJQANCHMSA-N |
| Final Isomeric SMILES | [CH]1[CH][CH][C]([CH][CH]1)[C]2[N]OC(=N2)C[NH]3CCc4nc[nH]c4[C@H]3[C]5[CH][CH][CH][CH][N]5 |
| SMILES | [CH]1[CH][CH][C]([N][CH]1)[C@H]1[NH](CC[C]2=C1[NH][CH]=[N]2)CC1=[N][C]([N]O1)[C]1[CH][CH][CH][CH][CH]1 |
| Gibbs energy | -1169.395297 |
| Thermal correction to Energy | 0.423129 |
| Thermal correction to Enthalpy | 0.424073 |
| Thermal correction to Gibbs energy | 0.351801 |
